3,3-diamino-2-[5-(1-cyanoethyl)-1,3-diazinan-2-yl]-N-(4-methoxy-3-pyridinyl)propanamide

C16H25N7O2 — CID 90212049

IUPAC3,3-diamino-2-[5-(1-cyanoethyl)-1,3-diazinan-2-yl]-N-(4-methoxy-3-pyridinyl)propanamide
SMILESCOc1ccncc1NC(=O)C(C(N)N)C1NCC(C(C)C#N)CN1
InChIInChI=1S/C16H25N7O2/c1-9(5-17)10-6-21-15(22-7-10)13(14(18)19)16(24)23-11-8-20-4-3-12(11)25-2/h3-4,8-10,13-15,21-22H,6-7,18-19H2,1-2H3,(H,23,24)
InChIKeyCZJJOXCHADLSOU-UHFFFAOYSA-N
MW347.42 g/mol
LogP-0.82
Rot. Bonds6

About 3,3-diamino-2-[5-(1-cyanoethyl)-1,3-diazinan-2-yl]-N-(4-methoxy-3-pyridinyl)propanamide

3,3-diamino-2-[5-(1-cyanoethyl)-1,3-diazinan-2-yl]-N-(4-methoxy-3-pyridinyl)propanamide (PubChem CID 90212049) has the molecular formula C16H25N7O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 3,3-diamino-2-[5-(1-cyanoethyl)-1,3-diazinan-2-yl]-N-(4-methoxy-3-pyridinyl)propanamide.

Molecular Properties

Compound Name3,3-diamino-2-[5-(1-cyanoethyl)-1,3-diazinan-2-yl]-N-(4-methoxy-3-pyridinyl)propanamide
PubChem CID90212049
Molecular FormulaC16H25N7O2
Molecular Weight347.42 g/mol
Exact Mass347.21
IUPAC Name3,3-diamino-2-[5-(1-cyanoethyl)-1,3-diazinan-2-yl]-N-(4-methoxy-3-pyridinyl)propanamide
SMILESCOc1ccncc1NC(=O)C(C(N)N)C1NCC(C(C)C#N)CN1
InChIInChI=1S/C16H25N7O2/c1-9(5-17)10-6-21-15(22-7-10)13(14(18)19)16(24)23-11-8-20-4-3-12(11)25-2/h3-4,8-10,13-15,21-22H,6-7,18-19H2,1-2H3,(H,23,24)
InChIKeyCZJJOXCHADLSOU-UHFFFAOYSA-N
XLogP-0.82
TPSA151.11 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 5-0.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3,3-diamino-2-[5-(cyanomethyl)-1,3-diazinan-2-yl]-N-(4-piperidin-4-yloxy-3-pyridinyl)propanamide
CID 90212011
(2S)-2-amino-N-(4-methoxy-3-pyridinyl)butanamide;dihydrochloride
CID 119868833
4-amino-N-(4-methoxy-3-pyridinyl)pentanamide;dihydrochloride
CID 120565135
3-amino-2-(5-chloro-1,3-diazinan-2-yl)-3-nitroso-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide
CID 90382537
N-(4-methoxy-3-pyridinyl)-3-methylbutanamide
CID 176872995
3,3-diamino-N-[4-[4-(azetidin-1-ylsulfonyl)phenyl]-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)propanamide
CID 90382576
N-(4-methoxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
CID 119868819
3,3-diamino-N-[5-chloro-4-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)propanamide
CID 90212172
N-(4-methoxy-3-pyridinyl)-1H-pyrrole-2-carboxamide
CID 118959108
3-amino-N-[4-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]-2-(5-chloro-1,3-diazinan-2-yl)-3-nitrosopropanamide
CID 90382353
N-(4-methoxy-3-pyridinyl)pentanamide
CID 60608647
2-amino-6-(cyanomethyl)-N-(4-methoxy-3-pyridinyl)-4-methyl-2,3,3a,5,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 90382479

Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-2-[5-(1-cyanoethyl)-1,3-diazinan-2-yl]-N-(4-methoxy-3-pyridinyl)propanamide?
The IUPAC name of 3,3-diamino-2-[5-(1-cyanoethyl)-1,3-diazinan-2-yl]-N-(4-methoxy-3-pyridinyl)propanamide (CID 90212049) is 3,3-diamino-2-[5-(1-cyanoethyl)-1,3-diazinan-2-yl]-N-(4-methoxy-3-pyridinyl)propanamide.
What is the SMILES notation for 3,3-diamino-2-[5-(1-cyanoethyl)-1,3-diazinan-2-yl]-N-(4-methoxy-3-pyridinyl)propanamide?
The canonical SMILES for 3,3-diamino-2-[5-(1-cyanoethyl)-1,3-diazinan-2-yl]-N-(4-methoxy-3-pyridinyl)propanamide is COc1ccncc1NC(=O)C(C(N)N)C1NCC(C(C)C#N)CN1.
What is the InChIKey of 3,3-diamino-2-[5-(1-cyanoethyl)-1,3-diazinan-2-yl]-N-(4-methoxy-3-pyridinyl)propanamide?
The InChIKey is CZJJOXCHADLSOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N7O2/c1-9(5-17)10-6-21-15(22-7-10)13(14(18)19)16(24)23-11-8-20-4-3-12(11)25-2/h3-4,8-10,13-15,21-22H,6-7,18-19H2,1-2H3,(H,23,24).
What are the key properties of 3,3-diamino-2-[5-(1-cyanoethyl)-1,3-diazinan-2-yl]-N-(4-methoxy-3-pyridinyl)propanamide?
3,3-diamino-2-[5-(1-cyanoethyl)-1,3-diazinan-2-yl]-N-(4-methoxy-3-pyridinyl)propanamide has a molecular weight of 347.42 g/mol, XLogP of -0.82, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-[5-(1-cyanoethyl)-1,3-diazinan-2-yl]-N-(4-methoxy-3-pyridinyl)propanamide is sourced from PubChem (CID 90212049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).